8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine

C14H19FN6 — CID 142996713

IUPAC8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCC1=NNC2C(CCCF)=C(Cn3ccnc3C)N=CN12
InChIInChI=1S/C14H19FN6/c1-10-16-6-7-20(10)8-13-12(4-3-5-15)14-19-18-11(2)21(14)9-17-13/h6-7,9,14,19H,3-5,8H2,1-2H3
InChIKeyUFULLPWJSOOJAX-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.80
Rot. Bonds5

About 8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine

8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 142996713) has the molecular formula C14H19FN6 and a molecular weight of 290.35 g/mol. Its IUPAC name is 8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID142996713
Molecular FormulaC14H19FN6
Molecular Weight290.35 g/mol
Exact Mass290.17
IUPAC Name8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCC1=NNC2C(CCCF)=C(Cn3ccnc3C)N=CN12
InChIInChI=1S/C14H19FN6/c1-10-16-6-7-20(10)8-13-12(4-3-5-15)14-19-18-11(2)21(14)9-17-13/h6-7,9,14,19H,3-5,8H2,1-2H3
InChIKeyUFULLPWJSOOJAX-UHFFFAOYSA-N
XLogP1.80
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-ethyl-7-[[2-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]imidazol-1-yl]methyl]-2-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996643
N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
CID 142996740
ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996741
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
CID 142996617
1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996621
(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol
CID 142996720
(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996742
azane;2-(3-imidazol-1-ylpropyl)-1H-pyrazolo[1,5-a]pyridin-2-amine
CID 67181928
ethane;1-fluoropropan-2-imine;(6Z)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-6-propyl-2,5-dihydro-1H-1,2,4,8-tetrazonine;prop-1-ene
CID 142996614
ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996620
(2E)-2-fluoropenta-2,4-dien-1-imine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996629
ethane;ethanimine;(E)-1-fluoroprop-1-ene;(Z)-1-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]but-1-en-2-amine
CID 142996637

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine (CID 142996713) is 8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine is CC1=NNC2C(CCCF)=C(Cn3ccnc3C)N=CN12.
What is the InChIKey of 8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is UFULLPWJSOOJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN6/c1-10-16-6-7-20(10)8-13-12(4-3-5-15)14-19-18-11(2)21(14)9-17-13/h6-7,9,14,19H,3-5,8H2,1-2H3.
What are the key properties of 8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine?
8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 290.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 142996713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).